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{
"id": "jvasp-116615",
"created_at": "2022-09-04T14:38:44.462378Z",
"updated_at": "2022-09-04T14:38:44.462407Z",
"structure_string": "La12 Ir4 I12\n1.0\n10.292757 -0.000000 -3.639039\n-5.146378 8.913789 -3.639039\n-0.000000 -0.000000 10.917117\nLa Ir I\n12 4 12\ndirect\n0.459480 0.479740 0.229740 La\n0.750000 0.229740 0.270261 La\n0.750000 0.020261 0.479740 La\n0.229740 0.459480 0.479740 La\n0.270261 0.750000 0.229739 La\n0.040520 0.270261 0.020261 La\n0.020261 0.040520 0.270261 La\n0.479740 0.750000 0.020260 La\n0.479740 0.229740 0.459480 La\n0.020260 0.479740 0.750000 La\n0.270261 0.020261 0.040520 La\n0.229740 0.270261 0.750000 La\n0.250000 0.500000 -0.000000 Ir\n-0.000000 0.250000 0.500000 Ir\n0.500000 0.000000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.762041 0.737960 I\n0.524080 0.512041 0.762041 I\n0.975920 0.737960 0.987960 I\n0.737960 0.250000 0.762041 I\n0.987960 0.975920 0.737960 I\n0.250000 0.987960 0.512041 I\n0.762041 0.524080 0.512041 I\n0.512041 0.250000 0.987960 I\n0.762041 0.737960 0.250000 I\n0.737960 0.987960 0.975920 I\n0.987960 0.512041 0.250000 I\n0.512041 0.762041 0.524080 I\n",
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"formula_full": "La12 Ir4 I12",
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{
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"structure_string": "Tl1 Bi1 Te2\n1.0\n4.425057 0.020327 7.062144\n2.045061 3.924191 7.062144\n0.033342 0.020327 8.333901\nTl Bi Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500001 0.499999 Bi\n0.758090 0.758092 0.758089 Te\n0.241909 0.241910 0.241909 Te\n",
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{
"id": "jvasp-115435",
"created_at": "2022-09-04T14:38:46.977406Z",
"updated_at": "2022-09-04T14:38:46.977432Z",
"structure_string": "Na1 Sr1 As1\n1.0\n3.384996 -0.000000 0.000000\n-0.000000 3.384996 -0.000000\n0.000000 -0.000000 9.367245\nNa Sr As\n1 1 1\ndirect\n0.000000 0.000000 0.562840 Na\n0.000000 0.000000 -0.046214 Sr\n0.000000 0.000000 0.265699 As\n",
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"density_atomic": 0.0279507236111678,
"volume": 107.3317471752803,
"volume_molar": 21.545562983542347,
"formula_full": "Na1 Sr1 As1",
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"formula_anonymous": "ABC",
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"spacegroup": 99
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{
"id": "jvasp-66351",
"created_at": "2022-09-04T14:36:09.779574Z",
"updated_at": "2022-09-04T14:36:09.779599Z",
"structure_string": "Ba4 Si1 Tc1\n1.0\n-0.000000 4.752417 4.752417\n4.752417 -0.000000 4.752417\n4.752417 4.752417 -0.000000\nBa Si Tc\n4 1 1\ndirect\n0.124766 0.625079 0.625079 Ba\n0.625079 0.625079 0.625079 Ba\n0.625079 0.124766 0.625079 Ba\n0.625079 0.625079 0.124766 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.224351105375139,
"density_atomic": 0.0279497310060904,
"volume": 214.67111789707624,
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"formula_full": "Ba4 Si1 Tc1",
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{
"id": "jvasp-115567",
"created_at": "2022-09-04T14:38:28.915770Z",
"updated_at": "2022-09-04T14:38:28.915797Z",
"structure_string": "Ba1 Zn1 Cl1\n1.0\n5.600023 -0.000000 -0.000000\n-2.800011 4.849762 0.000000\n0.000000 -0.000000 3.952289\nBa Zn Cl\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666666 0.333334 0.000000 Zn\n0.333334 0.666667 0.000000 Cl\n",
"nsites": 3,
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{
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"created_at": "2022-09-04T14:36:58.334746Z",
"updated_at": "2022-09-04T14:36:58.334781Z",
"structure_string": "Cd2 Sn2 Sb4\n1.0\n6.022324 -0.000000 -2.725864\n-1.233798 5.894584 -2.725864\n0.014456 0.017795 8.047509\nCd Sn Sb\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.749999 0.500000 Cd\n0.499999 0.500000 0.000000 Sn\n0.750000 0.249999 0.500000 Sn\n0.371261 0.375000 0.250000 Sb\n0.125000 0.628738 0.750000 Sb\n0.625000 0.121260 0.750000 Sb\n0.878738 0.874999 0.250000 Sb\n",
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"formula_full": "Cd2 Sn2 Sb4",
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{
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"created_at": "2022-09-04T14:36:41.459591Z",
"updated_at": "2022-09-04T14:36:41.459609Z",
"structure_string": "Sn4 Br16\n1.0\n0.000000 10.226287 -0.098152\n6.910093 0.000000 0.000000\n0.000000 -2.199473 -10.106702\nSn Br\n4 16\ndirect\n0.246630 0.080380 0.870701 Sn\n0.753371 0.580380 0.629298 Sn\n0.753371 0.919620 0.129299 Sn\n0.246630 0.419620 0.370701 Sn\n0.562373 0.089090 0.194246 Br\n0.437628 0.589089 0.305753 Br\n0.313575 0.418271 0.932922 Br\n0.686425 0.918270 0.567077 Br\n0.686425 0.581729 0.067077 Br\n0.313575 0.081729 0.432922 Br\n0.053603 0.077627 0.680951 Br\n0.946397 0.922373 0.319048 Br\n0.562373 0.410910 0.694246 Br\n0.053603 0.422373 0.180951 Br\n0.186464 0.591770 0.560669 Br\n0.813537 0.091770 0.939330 Br\n0.813536 0.408230 0.439330 Br\n0.186464 0.908230 0.060669 Br\n0.946398 0.577627 0.819048 Br\n0.437628 0.910910 0.805753 Br\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Br-Sn",
"density": 4.0680735519200715,
"density_atomic": 0.027945537750626248,
"volume": 715.677765032516,
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"formula_full": "Sn4 Br16",
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{
"id": "jvasp-69270",
"created_at": "2022-09-04T14:36:20.156725Z",
"updated_at": "2022-09-04T14:36:20.156754Z",
"structure_string": "Ba2 Ta1 Br1\n1.0\n0.000000 4.151898 4.151898\n4.151898 -0.000000 4.151898\n4.151898 4.151898 0.000000\nBa Ta Br\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"formula_full": "Ba2 Ta1 Br1",
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},
{
"id": "jvasp-114168",
"created_at": "2022-09-04T14:38:39.595880Z",
"updated_at": "2022-09-04T14:38:39.595903Z",
"structure_string": "Ca2 N2\n1.0\n4.652549 0.155993 0.080613\n-1.029435 -6.220659 0.349183\n1.357902 1.803527 -5.055104\nCa N\n2 2\ndirect\n0.960121 0.854716 0.988441 Ca\n0.395098 0.067330 0.467761 Ca\n0.487127 0.723170 0.964749 N\n0.225116 0.628817 0.933810 N\n",
"nsites": 4,
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"elements": [
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"density": 1.2546075128824088,
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"formula_full": "Ca2 N2",
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{
"id": "jvasp-114186",
"created_at": "2022-09-04T14:38:39.895695Z",
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"structure_string": "Sr1 Ca1 S1\n1.0\n0.000000 3.772494 3.772494\n3.772494 -0.000000 3.772494\n3.772494 3.772494 -0.000000\nSr Ca S\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 S\n",
"nsites": 3,
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"density": 2.4706409514776415,
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"volume": 107.37808856383987,
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{
"id": "jvasp-109248",
"created_at": "2022-09-04T14:38:20.051417Z",
"updated_at": "2022-09-04T14:38:20.051442Z",
"structure_string": "Rb2 Ag1 Bi1 Br6\n1.0\n6.901917 0.000000 3.984824\n2.300639 6.507190 3.984824\n-0.000000 -0.000000 7.969648\nRb Ag Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746631 0.253369 0.253369 Br\n0.253369 0.253369 0.746631 Br\n0.253369 0.746631 0.746630 Br\n0.253369 0.746631 0.253369 Br\n0.746631 0.253369 0.746630 Br\n0.746631 0.746631 0.253368 Br\n",
"nsites": 10,
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{
"id": "jvasp-115916",
"created_at": "2022-09-04T14:38:39.934372Z",
"updated_at": "2022-09-04T14:38:39.934400Z",
"structure_string": "Rb1 Pb1 Cl3\n1.0\n5.635461 0.000000 -0.000000\n-0.000000 5.635461 -0.000000\n0.000000 0.000000 5.635461\nRb Pb Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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}